CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106612_p0_t1 (6987)

Formula C₈H₁₄N₃O

MW 168.22

InChIKey KWWHIDCVULQSFZ-NZHFDVNFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.52

logP -0.1283

PSA 65.55

MR 45.7178

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.9305

PM7_Total_Energy_ev -2018.4148

PM7_Electronic_Energy_ev -11739.59991

PM7_Dipole_Debye 13.98267

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.238

PM7_LUMO_Energy_ev -3.907

PM7_COSMO_Area_square_ang 202.89

PM7_COSMO_Volue_cubic_ang 208.84

PM7_Electron_Affinity_ev 3.907

PM7_Ionization_Energy_ev 12.238

PM7_Energy_Gap_ev 8.331

PM7_Global_Hardness_ev 4.1655

PM7_Global_Softness_ev 0.24006721882126997

PM7_Chemical_Potential_ev -8.0725

PM7_Electronigativity_ev 8.0725

PM7_Back_Donation_Energy_ev -1.041375

PM7_Electrophilicity_ev 7.82202091585644

OPENEYE_Name [(2~{R},5~{R})-5-(1~{H}-imidazol-5-yl)tetrahydrofuran-2-yl]methylammonium

SMILES c1c([nH]cn1)C2CCC(O2)C[NH3+]

Canonical_SMILES C([NH3+])[C@H]1CC[C@@H](O1)c1cnc[nH]1

InChI 1/C8H13N3O/c9-3-6-1-2-8(12-6)7-4-10-5-11-7/h4-6,8H,1-3,9H2,(H,10,11)/p+1/fC8H14N3O/h9,11H/q+1

InChI_3D 1S/C8H13N3O/c9-3-6-1-2-8(12-6)7-4-10-5-11-7/h4-6,8H,1-3,9H2,(H,10,11)/p+1/t6-,8-/m1/s1

AuxInfo 1/1/N:5,4,8,1,2,7,3,6,11,9,10,12/F:m/rA:26cCCCCCCCCNNN+OHHHHHHHHHHHHHH/rB:;d1;;s4;s3s4;s5;s7;s1d2;s2s3;s8;s6s7;s1;s2;s4;s4;s5;s5;s6;s7;s8;s8;s10;s11;s11;s11;/rC:;1.3131,.9519,0;-.3065,.9519,0;-1.5629,2.4049,0;-2.3078,3.0743,0;-1.9711,1.492,0;-3.1759,2.5747,0;-4.8403,2.0341,0;1.0014,0,0;.5007,1.5426,0;-5.7913,1.7251,0;-2.9664,1.5922,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.269,2.8094,0;-1.13,2.1545,0;-2.6014,3.4789,0;-1.9363,3.4089,0;-2.0738,1.0027,0;-3.3789,3.0316,0;-4.6858,1.5585,0;-4.9947,2.5096,0;.4999,2.0426,0;-5.6369,1.2496,0;-5.9458,2.2007,0;-6.2669,1.5706,0;

Duplicates CHEMBL106612_p0_t1;CHEMBL106612_p7_t1;CHEMBL106913_p0_t1;CHEMBL106913_p7_t1;CHEMBL106931_p0_t1;CHEMBL106931_p7_t1;CHEMBL321920_p0_t1;CHEMBL321920_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106612_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106612_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106612_p0_t1.sdf

Formula	C₈H₁₄N₃O
MW	168.22
InChIKey	KWWHIDCVULQSFZ-NZHFDVNFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.52
logP	-0.1283
PSA	65.55
MR	45.7178
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.9305
PM7_Total_Energy_ev	-2018.4148
PM7_Electronic_Energy_ev	-11739.59991
PM7_Dipole_Debye	13.98267
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.238
PM7_LUMO_Energy_ev	-3.907
PM7_COSMO_Area_square_ang	202.89
PM7_COSMO_Volue_cubic_ang	208.84
PM7_Electron_Affinity_ev	3.907
PM7_Ionization_Energy_ev	12.238
PM7_Energy_Gap_ev	8.331
PM7_Global_Hardness_ev	4.1655
PM7_Global_Softness_ev	0.24006721882126997
PM7_Chemical_Potential_ev	-8.0725
PM7_Electronigativity_ev	8.0725
PM7_Back_Donation_Energy_ev	-1.041375
PM7_Electrophilicity_ev	7.82202091585644
OPENEYE_Name	[(2~{R},5~{R})-5-(1~{H}-imidazol-5-yl)tetrahydrofuran-2-yl]methylammonium
SMILES	c1c([nH]cn1)C2CCC(O2)C[NH3+]
Canonical_SMILES	C([NH3+])[C@H]1CC[C@@H](O1)c1cnc[nH]1
InChI	1/C8H13N3O/c9-3-6-1-2-8(12-6)7-4-10-5-11-7/h4-6,8H,1-3,9H2,(H,10,11)/p+1/fC8H14N3O/h9,11H/q+1
InChI_3D	1S/C8H13N3O/c9-3-6-1-2-8(12-6)7-4-10-5-11-7/h4-6,8H,1-3,9H2,(H,10,11)/p+1/t6-,8-/m1/s1
AuxInfo	1/1/N:5,4,8,1,2,7,3,6,11,9,10,12/F:m/rA:26cCCCCCCCCNNN+OHHHHHHHHHHHHHH/rB:;d1;;s4;s3s4;s5;s7;s1d2;s2s3;s8;s6s7;s1;s2;s4;s4;s5;s5;s6;s7;s8;s8;s10;s11;s11;s11;/rC:;1.3131,.9519,0;-.3065,.9519,0;-1.5629,2.4049,0;-2.3078,3.0743,0;-1.9711,1.492,0;-3.1759,2.5747,0;-4.8403,2.0341,0;1.0014,0,0;.5007,1.5426,0;-5.7913,1.7251,0;-2.9664,1.5922,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.269,2.8094,0;-1.13,2.1545,0;-2.6014,3.4789,0;-1.9363,3.4089,0;-2.0738,1.0027,0;-3.3789,3.0316,0;-4.6858,1.5585,0;-4.9947,2.5096,0;.4999,2.0426,0;-5.6369,1.2496,0;-5.9458,2.2007,0;-6.2669,1.5706,0;
Duplicates	CHEMBL106612_p0_t1;CHEMBL106612_p7_t1;CHEMBL106913_p0_t1;CHEMBL106913_p7_t1;CHEMBL106931_p0_t1;CHEMBL106931_p7_t1;CHEMBL321920_p0_t1;CHEMBL321920_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106612_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106612_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106612_p0_t1.sdf